URL:
<http://gna.org/support/?3303>
Summary: Automatic back-calculation of spin relaxation data
Project: relax
Submitted by: cmoeller
Submitted on: Fri 20 Nov 2015 10:36:06 AM UTC
Category: Feature request
Priority: 5 - Normal
Severity: 1 - Wish
Status: None
Assigned to: None
Originator Email:
Open/Closed: Open
Discussion Lock: Any
Operating System: GNU/Linux
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Details:
After the full model-free analysis of relaxation data using the
dauvergne_protocol.py script it would be interesting to compare the
back-calculated values to the original experimental values.
The generate_ri.py script back-calculates the relaxation data from given
residue-specific s2, s2f, s2s, te, tf, ts values that are obtained from the
model-free analysis. The generate_ri.py script that can be found in the sample
scripts/model-free folder generates back-calculated data for just one
residue-specific set of parameters. To obtain the back-calculated data for
i.e. 80 residues the script has to be used 80 times. It would be more
efficient if the script is started only once and the residue-specific
parameters are loaded automatically for each residue in order to generate the
back-calculated values for all residues.
Attached you can find some example data.
A colleague who is more familiar with python than me tried to find a solution
and edited the generate_ri.py script. Attached you can find the modified
script named generate_ri_mod.py. To run this script the results.py script is
needed because it extracts the data from the results.bz2 file. This modified
script back-calculates the values automatically and generates an output file
named relaxation_data.dat containing back-calculated values for all residues.
You will probably have a solution which is more consistent with your
programming of relax.
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File Attachments:
-------------------------------------------------------
Date: Fri 20 Nov 2015 10:36:06 AM UTC Name: results.bz2 Size: 344kB By:
cmoeller
Example data and used relax script
<http://gna.org/support/download.php?file_id=25821>
-------------------------------------------------------
Date: Fri 20 Nov 2015 10:36:06 AM UTC Name: generate_ri.py Size: 5kB By:
cmoeller
Example data and used relax script
<http://gna.org/support/download.php?file_id=25822>
-------------------------------------------------------
Date: Fri 20 Nov 2015 10:36:06 AM UTC Name: generate_ri_mod.py Size: 7kB
By: cmoeller
Example data and used relax script
<http://gna.org/support/download.php?file_id=25823>
-------------------------------------------------------
Date: Fri 20 Nov 2015 10:36:06 AM UTC Name: results.py Size: 4kB By:
cmoeller
Example data and used relax script
<http://gna.org/support/download.php?file_id=25824>
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